29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene

C63H53BN2S — CID 174129581

About 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene

29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene (PubChem CID 174129581) has the molecular formula C63H53BN2S and a molecular weight of 881.01 g/mol. Its IUPAC name is 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene.

Molecular Properties

• Compound Name: 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene
• PubChem CID: 174129581
• Molecular Formula: C63H53BN2S
• Molecular Weight: 881.01 g/mol
• Exact Mass: 880.40
• IUPAC Name: 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(c5-c5cccc6c7c(n3c56)-c3ccccc3C7(C)C)C(C)(C)c3ccccc3-2)Sc2ccccc2C4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C63H53BN2S/c1-60(2,3)37-30-31-49(42(32-37)36-20-11-10-12-21-36)65-50-34-47-53(67-52-29-18-17-28-46(52)61(47,4)5)35-48(50)64-57-51(65)33-43-38-22-13-15-26-44(38)62(6,7)55(43)54(57)40-24-19-25-41-56-59(66(64)58(40)41)39-23-14-16-27-45(39)63(56,8)9/h10-35H,1-9H3
• InChIKey: OMYUHMFYDXLBGA-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.01
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene?

The IUPAC name of 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene (CID 174129581) is 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene.

What is the SMILES notation for 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene?

The canonical SMILES for 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(c5-c5cccc6c7c(n3c56)-c3ccccc3C7(C)C)C(C)(C)c3ccccc3-2)Sc2ccccc2C4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene?

The InChIKey is OMYUHMFYDXLBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53BN2S/c1-60(2,3)37-30-31-49(42(32-37)36-20-11-10-12-21-36)65-50-34-47-53(67-52-29-18-17-28-46(52)61(47,4)5)35-48(50)64-57-51(65)33-43-38-22-13-15-26-44(38)62(6,7)55(43)54(57)40-24-19-25-41-56-59(66(64)58(40)41)39-23-14-16-27-45(39)63(56,8)9/h10-35H,1-9H3.

What are the key properties of 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene?

29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene has a molecular weight of 881.01 g/mol, XLogP of 15.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-tert-butyl-2-phenylphenyl)-10,10,19,19,33,33-hexamethyl-40-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene is sourced from PubChem (CID 174129581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).